1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H17N3O4 — CID 79325275

IUPAC1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC1C(=O)NCCN1C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-2-9-12(18)14-5-7-16(9)11(17)8-15-6-3-4-10(15)13(19)20/h3-4,6,9H,2,5,7-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyJMDJCHSAIGTYOD-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.08
Rot. Bonds4

About 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325275) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325275
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC1C(=O)NCCN1C(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-2-9-12(18)14-5-7-16(9)11(17)8-15-6-3-4-10(15)13(19)20/h3-4,6,9H,2,5,7-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyJMDJCHSAIGTYOD-UHFFFAOYSA-N
XLogP-0.08
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
3-ethyl-4-(3-hydroxy-3-phenylbutanoyl)piperazin-2-one
CID 110025296
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119184179
3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 63600833
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373
3-ethyl-4-(1-phenylcyclopropanecarbonyl)piperazin-2-one
CID 63600480
(2S)-N-(2,2-diphenylpropyl)-2-ethyl-3-oxopiperazine-1-carboxamide
CID 125435737
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325275) is 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is CCC1C(=O)NCCN1C(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is JMDJCHSAIGTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-9-12(18)14-5-7-16(9)11(17)8-15-6-3-4-10(15)13(19)20/h3-4,6,9H,2,5,7-8H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).